CHEBI:216959 - Thermolide C

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Thermolide C
ChEBI ID CHEBI:216959
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H51NO9
Net Charge 0
Average Mass 545.714
Monoisotopic Mass 545.35638
InChI InChI=1S/C28H51NO9/c1-14-9-15(2)26(38-28(36)20(7)29-25(35)13-22(32)12-23(14)33)16(3)10-17(4)27(37-21(8)31)19(6)24(34)11-18(5)30/h14-20,22-24,26-27,30,32-34H,9-13H2,1-8H3,(H,29,35)/t14-,15-,16+,17+,18+,19-,20-,22+,23+,24-,26-,27+/m1/s1
InChIKey UFROECYXXJIXJH-YOBXMYOWSA-N
SMILES O=C1O[C@H]([C@@H](C[C@H]([C@@H](O)C[C@@H](CC(N[C@@H]1C)=O)O)C)C)[C@H](C[C@@H]([C@H](OC(=O)C)[C@@H]([C@H](O)C[C@@H](O)C)C)C)C
Metabolite of Species Details
Thermomyces dupontii (NCBI:txid28565) See: PubMed
ChEBI Ontology
Outgoing Thermolide C (CHEBI:216959) is a diterpene lactone (CHEBI:49193)
IUPAC Name
[(2S,4S,5S,6R,7R,9S)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridec-13-yl]-7,9-dihydroxy-4,6-dimethyldecan-5-yl] acetate
Manual Xref Database
78441157 ChemSpider
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